#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:09:21 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041621.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7041621
loop_
_publ_author_name
'Yang, Qi'
'Ge, Jing'
'Liu, Xin'
'Shi, Quan'
'Ke, Hongshan'
'Wei, Qing'
'Xie, Gang'
'Chen, Sanping'
'Gao, Shengli'
_publ_section_title
;
 Low temperature heat capacity, standard entropy, standard enthalpy and
 magnetic property: a new 1D Cu(II) coordination polymer incorporating
 tetrazole-1-acetic acid and p-nitrobenzoic acid.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1878
_journal_page_last               1884
_journal_paper_doi               10.1039/c6dt04695a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C10 H9 Cu N5 O7'
_chemical_formula_weight         374.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-18 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                94.860(5)
_cell_angle_beta                 98.907(5)
_cell_angle_gamma                101.907(5)
_cell_formula_units_Z            2
_cell_length_a                   7.996(2)
_cell_length_b                   8.629(2)
_cell_length_c                   10.973(3)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.43
_cell_volume                     726.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3542
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  'no standards in IP'
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.8606
_exptl_absorpt_correction_T_min  0.7471
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1225P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                1815
_reflns_number_total             2516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04695a2.cif
_cod_data_source_block           xb7708_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041621.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7041621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O4 O 0.2037(3) 1.1726(3) 0.1441(2) 0.0396(8) Uani 1 1 d .
Cu1 Cu -0.09113(5) 0.86625(5) 0.03107(4) 0.02615(12) Uani 1 1 d .
O1 O 0.0982(3) 0.7714(3) -0.0175(2) 0.0324(7) Uani 1 1 d .
N2 N 0.2286(4) 0.3548(3) -0.0822(3) 0.0312(7) Uani 1 1 d U
O2 O 0.2540(3) 1.0001(3) -0.0627(3) 0.0364(7) Uani 1 1 d .
O3 O 0.0486(4) 0.9485(3) 0.1954(3) 0.0415(8) Uani 1 1 d .
N4 N 0.3218(4) 0.6018(3) -0.0960(3) 0.0302(6) Uani 1 1 d U
C3 C 0.2264(4) 0.8546(4) -0.0513(3) 0.0272(10) Uani 1 1 d .
C9 C 0.2160(6) 1.0216(5) 0.4429(4) 0.0427(12) Uani 1 1 d .
H9 H 0.1235 0.9333 0.4233 0.051 Uiso 1 1 calc R
C10 C 0.1602(5) 1.0758(5) 0.2195(4) 0.0345(11) Uani 1 1 d .
C5 C 0.3933(5) 1.2493(5) 0.3817(4) 0.0405(12) Uani 1 1 d .
H5 H 0.4206 1.3152 0.3214 0.049 Uiso 1 1 calc R
C6 C 0.4887(6) 1.2845(5) 0.5003(4) 0.0430(13) Uani 1 1 d .
H6 H 0.5806 1.3733 0.5210 0.052 Uiso 1 1 calc R
C8 C 0.3089(6) 1.0555(6) 0.5607(4) 0.0513(14) Uani 1 1 d .
H8 H 0.2803 0.9916 0.6218 0.062 Uiso 1 1 calc R
N3 N 0.2587(5) 0.4986(4) -0.0237(3) 0.0489(9) Uani 1 1 d U
O5 O 0.5330(5) 1.1138(5) 0.7829(3) 0.0711(12) Uani 1 1 d .
C2 C 0.3726(5) 0.7754(4) -0.0804(4) 0.0336(10) Uani 1 1 d .
H2A H 0.4083 0.8106 -0.1560 0.040 Uiso 1 1 calc R
H2B H 0.4716 0.8101 -0.0135 0.040 Uiso 1 1 calc R
C4 C 0.2581(5) 1.1175(5) 0.3518(4) 0.0340(11) Uani 1 1 d .
C1 C 0.3317(5) 0.5209(5) -0.2008(4) 0.0376(4) Uani 1 1 d U
H1 H 0.3719 0.5637 -0.2686 0.045 Uiso 1 1 calc R
N5 N 0.5520(5) 1.2166(5) 0.7121(3) 0.0543(12) Uani 1 1 d .
O6 O 0.6561(5) 1.3467(5) 0.7389(3) 0.0812(15) Uani 1 1 d .
C7 C 0.4444(6) 1.1852(5) 0.5870(4) 0.0432(12) Uani 1 1 d .
N1 N 0.2750(6) 0.3701(5) -0.1924(4) 0.0669(12) Uani 1 1 d U
O1W O 0.0138(13) 0.5979(11) 0.5503(13) 0.355(7) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10 O4 Cu1 121.1(2) . 2_575
O3 Cu1 O2 89.71(12) . 2_575
O3 Cu1 O4 167.43(11) . 2_575
O2 Cu1 O4 88.48(12) 2_575 2_575
O3 Cu1 O1 90.84(12) . .
O2 Cu1 O1 167.50(10) 2_575 .
O4 Cu1 O1 88.27(12) 2_575 .
O3 Cu1 N2 96.81(11) . 2_565
O2 Cu1 N2 98.85(11) 2_575 2_565
O4 Cu1 N2 95.76(11) 2_575 2_565
O1 Cu1 N2 93.49(11) . 2_565
O3 Cu1 Cu1 82.38(8) . 2_575
O2 Cu1 Cu1 83.59(8) 2_575 2_575
O4 Cu1 Cu1 85.05(8) 2_575 2_575
O1 Cu1 Cu1 84.11(7) . 2_575
N2 Cu1 Cu1 177.44(9) 2_565 2_575
C3 O1 Cu1 121.3(2) . .
N3 N2 N1 106.7(3) . .
N3 N2 Cu1 128.6(3) . 2_565
N1 N2 Cu1 123.9(2) . 2_565
C3 O2 Cu1 123.2(2) . 2_575
C10 O3 Cu1 124.9(3) . .
C1 N4 N3 107.8(3) . .
C1 N4 C2 119.7(3) . .
N3 N4 C2 132.5(3) . .
O1 C3 O2 127.7(4) . .
O1 C3 C2 118.5(3) . .
O2 C3 C2 113.8(3) . .
C8 C9 C4 120.7(4) . .
C8 C9 H9 119.6 . .
C4 C9 H9 119.6 . .
O3 C10 O4 126.5(4) . .
O3 C10 C4 117.2(4) . .
O4 C10 C4 116.3(3) . .
C4 C5 C6 120.4(4) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 118.2(4) . .
C7 C6 H6 120.9 . .
C5 C6 H6 120.9 . .
C9 C8 C7 118.6(4) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
N2 N3 N4 108.9(3) . .
N4 C2 C3 112.9(3) . .
N4 C2 H2A 109.0 . .
C3 C2 H2A 109.0 . .
N4 C2 H2B 109.0 . .
C3 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
C5 C4 C9 119.4(4) . .
C5 C4 C10 119.8(4) . .
C9 C4 C10 120.7(3) . .
N1 C1 N4 107.6(4) . .
N1 C1 H1 126.2 . .
N4 C1 H1 126.2 . .
O5 N5 O6 124.1(4) . .
O5 N5 C7 118.9(4) . .
O6 N5 C7 117.0(4) . .
C8 C7 C6 122.6(4) . .
C8 C7 N5 118.8(4) . .
C6 C7 N5 118.6(4) . .
C1 N1 N2 109.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C10 1.261(5) .
O4 Cu1 1.962(3) 2_575
Cu1 O3 1.958(3) .
Cu1 O2 1.959(3) 2_575
Cu1 O4 1.962(3) 2_575
Cu1 O1 1.984(3) .
Cu1 N2 2.161(3) 2_565
Cu1 Cu1 2.6652(9) 2_575
O1 C3 1.250(4) .
N2 N3 1.305(4) .
N2 N1 1.328(5) .
N2 Cu1 2.161(3) 2_565
O2 C3 1.250(4) .
O2 Cu1 1.959(3) 2_575
O3 C10 1.243(4) .
N4 C1 1.316(5) .
N4 N3 1.317(5) .
N4 C2 1.458(4) .
C3 C2 1.530(5) .
C9 C8 1.362(6) .
C9 C4 1.388(6) .
C9 H9 0.9300 .
C10 C4 1.514(5) .
C5 C4 1.375(5) .
C5 C6 1.377(5) .
C5 H5 0.9300 .
C6 C7 1.372(6) .
C6 H6 0.9300 .
C8 C7 1.363(6) .
C8 H8 0.9300 .
O5 N5 1.230(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C1 N1 1.303(6) .
C1 H1 0.9300 .
N5 O6 1.234(5) .
N5 C7 1.474(5) .
